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In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge

The pandemic due to COVID-19 caused by SARS-CoV-2 has led to the recorded deaths worldwide and is still a matter of concern for scientists to find an effective counteragent. The combination therapy is always been a successful attempt in treating various threatful diseases. Recently, Ionic liquids (I...

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Detalles Bibliográficos
Autores principales: Saraswat, Juhi, Riaz, Ufana, Patel, Rajan
Formato: Online Artículo Texto
Lenguaje:English
Publicado: Elsevier B.V. 2022
Materias:
Acceso en línea:https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061583/
https://www.ncbi.nlm.nih.gov/pubmed/35530033
http://dx.doi.org/10.1016/j.molliq.2022.119277
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author Saraswat, Juhi
Riaz, Ufana
Patel, Rajan
author_facet Saraswat, Juhi
Riaz, Ufana
Patel, Rajan
author_sort Saraswat, Juhi
collection PubMed
description The pandemic due to COVID-19 caused by SARS-CoV-2 has led to the recorded deaths worldwide and is still a matter of concern for scientists to find an effective counteragent. The combination therapy is always been a successful attempt in treating various threatful diseases. Recently, Ionic liquids (ILs) are known for their antiviral activity. Fascinating tunable properties of ILs make them a potential candidate for designing the therapeutic agent. The concern while using ILs in biomedical field remains is toxicity therefore, choline-based ILs were used in the study as they are considered to be greener as compared to other ILs. In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (M(pro) protease). The molecules were screened on the basis of binding energy. The data suggested that the combination of AVDs-ILs have greater antiviral potential as compared to the drugs and ILs alone. Further, the ADME properties and toxicity analysis of the screened conjugates was done which revealed the non-toxicity of the conjugates. Additionally, the energetic profiling of the ILs drugs and their conjugates was done using DFT calculations which revealed the stability of the conjugates and have a better option to be developed as a therapeutic agent. Also, from molecular dynamic simulation was done and results showed the stability of the complex formed between target protein and the designed conjugates of AVDs and ILs.
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spelling pubmed-90615832022-05-03 In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge Saraswat, Juhi Riaz, Ufana Patel, Rajan J Mol Liq Article The pandemic due to COVID-19 caused by SARS-CoV-2 has led to the recorded deaths worldwide and is still a matter of concern for scientists to find an effective counteragent. The combination therapy is always been a successful attempt in treating various threatful diseases. Recently, Ionic liquids (ILs) are known for their antiviral activity. Fascinating tunable properties of ILs make them a potential candidate for designing the therapeutic agent. The concern while using ILs in biomedical field remains is toxicity therefore, choline-based ILs were used in the study as they are considered to be greener as compared to other ILs. In the present study strategically, we performed the blind molecular docking of antiviral drug (Abacavir, Acyclovir, and Galidesivir)-choline based ILs conjugates with the target protein (M(pro) protease). The molecules were screened on the basis of binding energy. The data suggested that the combination of AVDs-ILs have greater antiviral potential as compared to the drugs and ILs alone. Further, the ADME properties and toxicity analysis of the screened conjugates was done which revealed the non-toxicity of the conjugates. Additionally, the energetic profiling of the ILs drugs and their conjugates was done using DFT calculations which revealed the stability of the conjugates and have a better option to be developed as a therapeutic agent. Also, from molecular dynamic simulation was done and results showed the stability of the complex formed between target protein and the designed conjugates of AVDs and ILs. Elsevier B.V. 2022-08-01 2022-05-03 /pmc/articles/PMC9061583/ /pubmed/35530033 http://dx.doi.org/10.1016/j.molliq.2022.119277 Text en © 2022 Elsevier B.V. All rights reserved. Since January 2020 Elsevier has created a COVID-19 resource centre with free information in English and Mandarin on the novel coronavirus COVID-19. The COVID-19 resource centre is hosted on Elsevier Connect, the company's public news and information website. Elsevier hereby grants permission to make all its COVID-19-related research that is available on the COVID-19 resource centre - including this research content - immediately available in PubMed Central and other publicly funded repositories, such as the WHO COVID database with rights for unrestricted research re-use and analyses in any form or by any means with acknowledgement of the original source. These permissions are granted for free by Elsevier for as long as the COVID-19 resource centre remains active.
spellingShingle Article
Saraswat, Juhi
Riaz, Ufana
Patel, Rajan
In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title_full In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title_fullStr In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title_full_unstemmed In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title_short In-silico study for the screening and preparation of ionic liquid-AVDs conjugate to combat COVID-19 surge
title_sort in-silico study for the screening and preparation of ionic liquid-avds conjugate to combat covid-19 surge
topic Article
url https://www.ncbi.nlm.nih.gov/pmc/articles/PMC9061583/
https://www.ncbi.nlm.nih.gov/pubmed/35530033
http://dx.doi.org/10.1016/j.molliq.2022.119277
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